LAMMPS (8 Jul 2015)
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1349)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 50653 27000
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  master list distance cutoff = 10
Memory usage per processor = 17.0416 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170217.61    22094.109    381.62759    10.134301 
      20     1.485518    11385.192    5995.2334    804.83256    5389.9589    2039.7325    2312.5375     131.6961            0    1710.3266    514098.34   -514902.67    75867.639    22408.275    975.26848    406.07565 
      40    2.9579411    9812.3728    6009.1747    806.70411    3803.1981    1442.3489    1826.1439    275.19367            0    1288.2864    513934.98   -514963.76    48675.043    22980.115    1057.0176    221.56359 
      60    4.3728549    8857.9452    5779.5973     775.8844     3078.348    1190.8978    1938.6134     328.6837            0    619.31805    513970.98   -514970.15     39710.61    23440.966    1050.9011    133.14424 
      80     5.817939    8115.7843    5997.9225    805.19356    2117.8618    901.84106    1587.5472    325.40763            0    288.34562    513957.43   -514942.71    37588.951    23834.833      1111.65    89.054921 
     100     7.207612    7496.2553    5770.3833    774.64747     1725.872    829.63908    1420.6659     325.4016            0    62.343574    514051.62   -514963.79    27294.064    24225.918    1080.2687    60.498472 
     120     8.656971     6986.593    5396.9479    724.51547    1589.6452    678.24993    1535.5197    325.88462            0   -9.6649617    514027.05    -514967.4    21720.902    24578.195    1016.3014    42.715636 
     140    10.075453    6549.0006    5126.6341    688.22709    1422.3665    724.95472    1477.7714    315.11964            0   -99.456486    513960.58    -514956.6    19747.307    24877.008    969.51239    30.977085 
     160    11.492728    6131.3317    5000.4421     671.2864    1130.8896    703.24858    1302.1192    314.93994            0    -258.4539    514042.29   -514973.25    23050.008    25142.654    948.73049    23.021806 
     180    12.899685    5749.9765    4700.9451     631.0803    1049.0314    674.94525    1301.4114    310.04938            0   -326.73679    514044.26    -514954.9    14225.485    25400.048    893.75893    17.322076 
     200    14.301162     5429.601    4392.5738    589.68286    1037.0272    612.00108    1296.2432    303.16019            0   -300.38658     514093.7   -514967.69    10835.073    25622.866    836.16806    13.764486 
     220    15.696118    5133.8318    4290.7369    576.01173    843.09487    572.51989    1261.8055    289.99072            0   -383.71584     514078.3   -514975.81    12509.826    25814.229    817.78562    11.104636 
     240    17.080213    4850.3856    4120.3632    553.13985     730.0224    553.79224    1263.6533    278.92142            0   -487.76523    514091.35   -514969.93    10891.878    25996.167    785.87194     9.360776 
     260    18.465174    4583.9875    3911.0361    525.03865    672.95138    541.52251    1175.1552    273.43365            0   -475.23638    514139.68   -514981.61    8086.1512     26168.96    746.55574    7.4653786 
     280    19.852883     4349.224    3692.2792    495.67153     656.9448    598.81912    1148.0997     278.8781            0   -444.09603    514045.38   -514970.13    5124.6373    26323.056    705.04252    6.4783461 
     300    21.231065    4128.9017    3579.5067    480.53234    549.39506    584.06591    1089.5131    267.69425            0   -456.87099    514043.55   -514978.56    8350.7757    26456.831     683.9437    5.2650983 
     320    22.561911    3913.7712    3456.9151    464.07498    456.85609    556.31985    1103.3901    263.88855            0   -485.54294    514000.27   -514981.47    9117.6459    26592.844    660.74075    4.5694113 
     340    23.929412    3712.7166    3258.4133    437.42702    454.30336    533.72419    1069.0448    271.85689            0   -454.53939    514001.97   -514967.75    7187.6779    26736.819    622.98237    3.8812919 
     360    25.298241    3533.3834    3024.1004     405.9716      509.283    522.55431    1104.3208    276.30858            0   -456.06655    514036.53   -514974.36    4554.9866    26876.658    578.31181    3.3031408 
     380    26.653809    3367.1792    2971.2716    398.87957     395.9076    508.27241    1059.2248    257.85685            0   -499.68496    514032.55   -514962.31    5645.8914    27002.069    568.38695    2.8305175 
     400    27.984353      3204.91    2874.2403    385.85357     330.6697    543.88404    1018.8809     231.0702            0   -519.33317    514029.07    -514972.9    7250.7332    27123.905    549.89179    2.5832582 
     420    29.327209    3050.6948    2776.6044    372.74639    274.09045    517.42853    953.07587    226.06727            0   -505.60565    514057.02    -514973.9    4026.2599    27250.314    531.28066    2.3360848 
     440    30.659683    2916.2839    2640.2361    354.43958    276.04784    507.06292    983.97321    236.01275            0   -534.64355    514059.65   -514976.01     1708.709    27364.195    505.24974    2.0766005 
     460    31.992583     2787.525    2609.5902    350.32551    177.93474    485.64363    933.57925    234.95003            0   -560.61762    514069.83   -514985.45    3400.5279    27458.081    499.48923    1.8097259 
     480     33.31755    2662.4984     2514.178    337.51686    148.32032    464.67048    928.26208    239.37956            0   -570.38407    514070.86   -514984.47    5084.8141    27547.559    481.26944    1.6441427 
     500    34.613889    2540.5549    2433.5506      326.693    107.00428     473.2945    888.73268    239.40601            0   -565.68704    514057.33   -514986.07    3134.3501    27643.279    465.87942    1.4891047 
     520    35.938482    2432.2066    2375.3401     318.8785    56.866542    460.28751    838.60926    229.00792            0   -579.13212    514093.74   -514985.64     468.2133    27732.471    454.76753    1.3789356 
     540    37.265891    2328.8169    2275.0595    305.41629    53.757389    473.08203    875.54175    220.60944            0   -604.11384    514075.79   -514987.16    2632.7788    27804.408    435.55773    1.3457265 
     560    38.585909     2228.615    2278.3234    305.85446   -49.708475    455.58479    820.87878    215.10334            0   -604.72924    514052.45      -514989    3784.1482    27875.141     436.2741    1.1341618 
     580    39.864162    2134.4158    2127.9962    285.67372    6.4195621    480.68268    836.80009    219.13915            0   -563.30768    514019.28   -514986.18    1359.5813    27951.068    407.46382    1.1159366 
     600    41.132397    2048.4786    2102.9549    282.31205   -54.476369      486.301     796.4297    225.04029            0   -574.89865    514003.04   -514990.39   -91.415091    28017.963    402.69767    1.0358319 
     620    42.405012    1967.4398    2048.4364    274.99318   -80.996617    477.38045    786.20744    223.98682            0   -570.14553    513997.93   -514996.35    1828.8595    28070.312     392.2521     1.022392 
     640    43.643353    1888.1318     1981.566    266.01614   -93.434276    482.74658    801.17689     222.6863            0   -557.43781    513952.32   -514994.92    3812.5364    28123.574    379.47296   0.92888928 
     660    44.915581    1813.0614    1959.0105    262.98817   -145.94913    498.25019    750.64037    217.17325            0   -556.66234    513938.55    -514993.9    1151.2432    28187.531    375.17108   0.87739869 
     680    46.131009     1744.832    1911.6741    256.63347   -166.84215      497.042     725.1867    211.01897            0   -553.89849     513944.3   -514990.49    108.93436    28245.999    366.12859   0.80270448 
     700    47.378681    1678.1626    1915.3894    257.13223   -237.22675    490.51486    719.69339     202.0347            0   -569.53306    513909.13   -514989.07    2213.2126    28294.676    366.86703    0.7415387 
     720    48.690897     1612.159    1862.0857    249.97645   -249.92665    500.42275    728.44427    190.27551            0   -551.64449    513871.72   -514989.15    3052.5203    28347.921    356.64837   0.74199709 
     740    49.934569    1549.9154    1792.3586    240.61591   -242.44316    497.29161     738.6029    175.53735            0   -547.70029    513880.64   -514986.81    738.07583    28409.346    343.29748    0.7047584 
     760    51.094031     1493.142    1799.8956    241.62772   -306.75355    503.57846    709.28495      169.315            0   -559.17689    513862.16   -514991.92   -783.63021    28463.359    344.75885   0.66625263 
     780    52.252971    1437.0347    1824.9884    244.99631   -387.95371    510.42774    661.31982    170.22096            0    -556.6031    513818.26   -514991.58    1267.2418    28503.342    349.56302   0.68065177 
     800    53.379442    1382.5833    1736.7991     233.1573   -354.21576    514.27927    697.39594    172.11416            0   -554.93314    513805.74   -514988.82    1744.7887    28543.483     332.6636   0.66505935 
     820    54.535354    1332.0444    1690.9869    227.00722   -358.94246    509.37721    686.56084    172.95747            0    -552.9503    513815.42   -514990.31   -146.04973    28586.706    323.91193   0.59356881 
     840    55.662329    1285.5292    1685.7755    226.30763    -400.2463    507.19453    662.75433    170.55434            0   -559.51859    513807.26   -514988.49   -690.17907    28621.308    322.91069   0.59874377 
     860    56.818479    1239.7941     1704.701    228.84829   -464.90694    495.88426    658.89439       170.35            0   -574.82793    513772.87   -514988.08    747.19844    28645.708    326.53594   0.60530564 
     880    57.943864    1195.2063     1673.557    224.66734   -478.35068    498.99876    648.88199    170.51747            0   -557.50857    513743.81   -514983.05    1172.7738    28670.551    320.58027   0.57096305 
     900      59.0976     1153.211    1639.9315    220.15327   -486.72046    502.47627    643.51354    178.69816            0   -556.38628    513730.32   -514985.34   -511.45034      28697.8    314.13849   0.56088797 
     920    60.220959    1114.1597    1616.0109    216.94205   -501.85117    514.79499    630.19604    179.36393            0    -549.5453    513714.55   -514991.21   -1422.3991      28716.8    309.54311   0.58363424 
     940    61.375362    1076.2186    1627.0408    218.42275   -550.82218    512.57892    621.31041    171.65194            0   -553.00757    513686.04   -514989.39    298.61672    28723.941     311.6754   0.54200743 
     960    62.499341    1040.0389    1613.5611    216.61317   -573.52223    511.50602    601.98148    170.02159            0   -546.21393    513682.82   -514993.64     795.9161    28731.421    309.07527   0.57946382 
     980    63.655075     1005.556    1568.0264    210.50035   -562.47043    514.81982    629.32987    175.28567            0   -544.55487    513654.62   -514991.97   -1246.9263    28741.462    300.35589   0.55675479 
    1000    64.806202    973.43261    1565.2247    210.12423   -591.79208    505.29272    600.76239    165.17131            0   -554.93533    513685.36   -514993.44   -1299.5982    28742.028    299.81847   0.55749205 
    1020    65.904504    942.29451    1571.0425    210.90525   -628.74802    506.25414    614.54444    152.41332            0   -569.19989     513660.6   -514993.36   -197.56562    28733.474    300.93111   0.56370125 
    1040    67.002294    912.00673     1595.282    214.15928   -683.27525    489.63949    569.70488    159.39981            0   -590.61096    513680.38   -514991.79    467.80409    28724.916    305.58073   0.55701412 
    1060    68.131496    883.21094    1542.2424    207.03896   -659.03142    503.00762    589.40955    165.92561            0   -599.75208    513674.64   -514992.26   -2147.8302    28718.434    295.39729   0.59345978 
    1080    69.232333    856.19557    1533.4133    205.85369   -677.21769    507.87992     576.5184    168.18594            0   -578.48413    513634.34   -514985.66   -1762.0347    28699.147    293.70385   0.59551254 
    1100    70.364775    831.37376    1484.1452    199.23968   -652.77147    514.07523    608.66719    163.10107            0   -567.48676    513613.52   -514984.65    33.310994    28670.682    284.25195   0.61206838 
    1120    71.467535    808.52739    1521.0421    204.19292   -712.51473    513.69276    561.64386    163.23813            0   -559.45919    513591.61   -514983.24   -310.61111     28645.19    291.32265   0.61797603 
    1140    72.601129    786.87835    1489.4671    199.95412   -702.58878    523.98829    584.70722    162.29577            0   -549.08561    513559.92   -514984.41   -1685.4255    28620.437    285.26086   0.63846185 
    1160    73.705792    766.63847    1508.1762    202.46573   -741.53775    514.32182    584.88936    152.54558            0   -535.15913    513525.59   -514983.73   -1902.1776    28587.352    288.83351   0.67096701 
    1180    74.841457    749.02843    1510.9898    202.84344   -761.96133    536.04857     571.2202    147.21017            0   -519.34217    513485.23   -514982.33    867.83936    28547.617    289.35403   0.71492747 
    1200    75.948637    733.34578    1503.6833    201.86257   -770.33748    533.86604    589.40444    152.04389            0   -519.58392    513457.87   -514983.94    16.285861    28517.381    287.94489   0.73468233 
    1220    77.086539    718.25616    1498.0744     201.1096   -779.81819    559.89022    564.22113    156.14265            0   -507.10566    513432.51   -514985.47   -1279.2454    28491.203    286.86449   0.74672427 
    1240    78.196455     704.4456    1488.8421    199.87022    -784.3965    566.03391     579.8182     161.3278            0   -468.50406    513361.56   -514984.64   -54.414997    28461.145     285.0822    0.7757678 
    1260    79.336046    693.03071    1494.0932    200.57516   -801.06253    573.59408    573.29809    158.50778            0    -453.3769    513333.73   -514986.81    977.78497    28434.874    286.06644   0.82806578 
    1280    80.450187    683.34372    1478.8974    198.53519   -795.55372    580.51573    596.90975    153.51449            0   -437.44107    513297.84   -514986.89    809.72996    28418.785    283.14058   0.85789606 
    1300    81.562086    675.21003    1490.4096    200.08064   -815.19955    586.94949      575.877    144.63393            0   -412.94901    513274.99    -514984.7   -448.50658    28409.979     285.3107   0.94374006 
    1320    82.704837    668.21879    1489.4584    199.95295   -821.23962    576.22292    605.97557    140.59647            0   -423.93742    513262.85   -514982.94   -41.054413    28400.286    285.13719    0.9231239 
    1340    83.820401      662.582    1506.0415    202.17916   -843.45952    580.69502    578.24319    144.89986            0   -430.94868     513260.2   -514976.55    977.60126    28392.044    288.28069    1.0060194 
    1360    84.965785    658.24059    1527.9683    205.12273    -869.7277    577.91541    570.19843    152.39114            0   -451.12207    513259.47   -514978.58    371.63239    28390.774    292.47304    1.0318294 
    1380    86.080907    654.92452    1486.6437    199.57509   -831.71915    580.08964      585.152    157.63831            0   -437.00747    513263.59   -514981.18    -247.9673    28392.439     284.5256    1.0911219 
    1400    87.195704    652.93764    1510.6586    202.79899     -857.721    568.92903    573.37125    151.89337            0   -426.43036    513257.39   -514982.88   -51.617883    28392.618    289.11402    1.1268379 
    1420     88.34689    651.93794    1494.4977    200.62946   -842.55979    571.38046    600.63765    145.50987            0   -443.12588    513270.14    -514987.1    743.13616    28392.861    285.98783    1.1924311 
    1440    89.493044    651.84231    1520.3977    204.10641   -868.55537    569.30886    591.50444    144.87083            0   -452.53315    513268.23   -514989.93    461.56063    28397.854    290.94803    1.2038182 
    1460    90.608597    652.79726    1538.7134    206.56522   -885.91619    576.98896     569.0177    144.49629            0   -461.96923    513277.97   -514992.42   -706.12558    28404.942     294.4277    1.2773313 
    1480    91.757208    654.35279    1560.3813    209.47403   -906.02856    573.31257    551.02062    151.79154            0   -471.83285    513285.31   -514995.63   -636.13512    28406.735    298.57005    1.3040147 
    1500    92.886091    656.18474    1535.2238    206.09675   -879.03909    565.77757    581.30733    155.02848            0   -493.04533    513302.18   -514990.29    143.11549     28404.04    293.73748    1.3269254 
    1520    94.042872    658.68485    1540.4536    206.79882   -881.76871     562.4227    566.55678    153.51217            0   -481.25224    513306.12   -514989.13    320.11741    28402.365    294.71422    1.3871403 
    1540    95.163877    662.00561    1525.2953     204.7639   -863.28974    547.96338    591.50659    150.34534            0   -461.18073     513297.4   -514989.32   -131.34055    28402.834    291.79671    1.4143192 
    1560    96.312922     666.1124    1506.6675     202.2632   -840.55513     559.7266    593.99441    157.20165            0   -475.77029    513317.32   -514993.02     -361.762    28402.279    288.23662    1.3888658 
    1580    97.430754    670.56531    1535.7659    206.16953   -865.20063    562.32491    577.33497    164.90914            0   -495.18787    513321.56   -514996.14    281.32907    28399.686      293.815    1.3885206 
    1600    98.548553    676.03467    1559.0361    209.29344   -883.00142    570.63265    568.63747    171.76131            0   -497.53636    513299.62   -514996.12   -83.071675    28398.615    298.25471    1.4380743 
    1620     99.69614    681.61565    1551.6098    208.29649   -869.99417    572.80627    589.25676    175.66645            0   -486.29635    513275.79   -514997.22   -1208.1908     28396.28    296.81124    1.4843702 
    1640    100.81368    687.56466    1565.2232    210.12403   -877.65855     578.7743    586.81939     173.9181            0   -490.97778    513266.56   -514992.76   -587.86248    28386.365    299.44244    1.4342399 
    1660    101.96336    693.76095    1558.3222     209.1976   -864.56124    583.58497    605.24119    171.44101            0   -488.52963    513255.46   -514991.76    335.92415    28373.356     298.0981    1.4841753 
    1680    103.08285    699.76249    1608.1314    215.88426   -908.36892    585.35458    590.64567    171.79357            0   -478.93732    513211.41   -514988.64    91.212095    28363.527    307.67509    1.4177962 
    1700    104.23343    705.16423    1586.5697     212.9897   -881.40546    609.44211    582.01973    172.76356            0   -457.12517    513197.39   -514985.89   -662.76266    28354.912    303.56619    1.3605633 
    1720    105.38429    709.98606    1609.0843    216.01219   -899.09829    612.02708    597.82638    167.68834            0   -444.72348    513153.41   -514985.33   -92.038463    28343.124    307.84128    1.4562833 
    1740    106.50511    714.51622    1579.8945    212.09359   -865.37833    624.49924    619.60972    166.03466            0    -425.9731    513136.37   -514985.92    1173.1099    28332.574    302.27863    1.3790325 
    1760    107.65668    718.07347     1624.056    218.02206    -905.9825    608.96798    597.96224    154.72096            0   -409.37211    513132.37   -514990.63    786.32681    28330.712    310.74964    1.3669913 
    1780    108.77729    720.46707    1606.3817    215.64937   -885.91465    639.71765    615.06161    152.57928            0   -394.48439    513088.38   -514987.17   -271.86201    28334.236     307.3761    1.3327989 
    1800    109.92899    721.98649    1608.1038    215.88055   -886.11732    621.68949    602.68633    163.61329            0   -397.09967    513111.57   -514988.58    587.45646    28336.693    307.73281    1.2707867 
    1820    111.05093    722.92155    1567.2948    210.40212    -844.3732     657.9717    609.80843    174.58395            0   -387.74403    513087.19   -514986.18    1657.5204    28343.522     299.9292    1.2250789 
    1840    112.17289    723.61458    1561.6308    209.64177   -838.01626    621.38222      638.008    181.56394            0   -392.76804    513100.91   -514987.12    951.04423     28360.92     298.8574     1.192447 
    1860    113.32517    724.57888    1559.5079    209.35678   -834.92903    648.61916    621.88348    182.62731            0   -413.59874    513115.13   -514989.59   -474.05956    28382.975     298.4495    1.1946089 
    1880    114.44655    725.74322    1588.6378    213.26733   -862.89459    616.10137     598.6142    185.03327            0   -431.03949     513153.5   -514985.11    326.23753    28401.004    304.06324    1.1258592 
    1900    115.60092    726.63642    1552.6045    208.43002   -825.96805    615.20719    632.90186    175.31959            0   -439.29325    513177.07   -514987.17    1080.7061    28419.738    297.15171    1.1348451 
    1920    116.72882    727.57597    1579.3221    212.01674   -851.74611    606.50987    618.17792    169.75157            0   -442.63284    513179.83   -514983.38   -43.794187    28443.345     302.3028    1.0665772 
    1940    117.88137    728.52961    1573.1141    211.18335   -844.58454    624.72383     626.3057    166.98593            0   -453.41808    513175.12    -514984.3   -900.58801    28464.403    301.13166    1.0223996 
    1960      119.003    728.94698    1626.2629    218.31833   -897.31596    599.28223    602.89095    166.05528            0   -470.08979    513190.07   -514985.52   -260.33773    28477.732    311.33029   0.99933978 
    1980    120.15553    728.20483    1628.3695    218.60113   -900.16467    612.33461    601.10447    163.81406            0   -448.48915    513155.61   -514984.54    821.49207    28488.285    311.74795   0.96708127 
    2000    121.27853    726.32991    1617.7225    217.17182   -891.39259    608.69121    604.99032    169.22497            0   -445.16887    513154.27    -514983.4   -472.67394    28502.073    309.74198   0.88520672 
Loop time of 121.279 on 1 procs for 2000 steps with 3000 atoms

Pair  time (%) = 55.4018 (45.6815)
Bond  time (%) = 7.86978 (6.48901)
Kspce time (%) = 13.9231 (11.4803)
Neigh time (%) = 2.17099 (1.79008)
Comm  time (%) = 0.43024 (0.354754)
Outpt time (%) = 0.0126977 (0.0104699)
Other time (%) = 41.4699 (34.194)

Nlocal:    3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10468 ave 10468 max 10468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    662422 ave 662422 max 662422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662422
Ave neighs/atom = 220.807
Ave special neighs/atom = 10.5
Neighbor list builds = 63
Dangerous builds = 0
